>compound 1,7-Dimethylxanthine_1,7-Dimethylxanthine
#instrument UPLC Q-Tof Premier, Waters
>formula C7H8N4O2
#smiles O=C(N1)N(C)C(=O)c(n(C)2)c(nc2)1
#RECORD LC-ESI-QTOF_train_data/PR100414.txt;LC-ESI-QTOF_train_data/PR100870.txt
>charge 1
>ionization [M+H]+
>parentmass 181.07252

>collision 5-60
55.0316 34.29
67.0313 107.3
69.0466 212.0
96.0575 211.0
97.0417 43.78
124.0522 2506.0
142.0635 42.86
163.0631 35.19
181.0725 2346.0

>collision 5-60
107.0114 3.488
108.0235 5.052
122.0357 85.15
135.0126 3.067
161.8861 10.38
162.8907 3.742
164.0334 18.94
178.8629 2.705
178.8889 4.774
179.0569 84.99

